CID 158824936

C₃₆H₃₅BBr₉N₈NaO₆P — CID 158824936

About CID 158824936

CID 158824936 (PubChem CID 158824936) has the molecular formula C₃₆H₃₅BBr₉N₈NaO₆P and a molecular weight of 1459.64 g/mol.

Molecular Properties

• Compound Name: CID 158824936
• PubChem CID: 158824936
• Molecular Formula: C₃₆H₃₅BBr₉N₈NaO₆P
• Molecular Weight: 1459.64 g/mol
• Exact Mass: 1450.51
• IUPAC Name: —
• SMILES: BrCc1cn2c(Br)cccc2n1.BrP(Br)Br.CCOC(=O)C(=O)CBr.CCOC(=O)c1cn2c(Br)cccc2n1.Nc1cccc(Br)n1.OCc1cn2c(Br)cccc2n1.[B].[H-].[Na+]
• InChI: InChI=1S/C10H9BrN2O2.C8H6Br2N2.C8H7BrN2O.C5H5BrN2.C5H7BrO3.B.Br3P.Na.H/c1-2-15-10(14)7-6-13-8(11)4-3-5-9(13)12-7;9-4-6-5-12-7(10)2-1-3-8(12)11-6;9-7-2-1-3-8-10-6(5-12)4-11(7)8;6-4-2-1-3-5(7)8-4;1-2-9-5(8)4(7)3-6;;1-4(2)3;;/h3-6H,2H2,1H3;1-3,5H,4H2;1-4,12H,5H2;1-3H,(H2,7,8);2-3H2,1H3;;;;/q;;;;;;;+1;-1
• InChIKey: NYIZCPFHPYGLSC-UHFFFAOYSA-N
• XLogP: 8.93
• TPSA: 180.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1459.64
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158824936?

The IUPAC name of CID 158824936 (CID 158824936) is not available.

What is the SMILES notation for CID 158824936?

The canonical SMILES for CID 158824936 is BrCc1cn2c(Br)cccc2n1.BrP(Br)Br.CCOC(=O)C(=O)CBr.CCOC(=O)c1cn2c(Br)cccc2n1.Nc1cccc(Br)n1.OCc1cn2c(Br)cccc2n1.[B].[H-].[Na+].

What is the InChIKey of CID 158824936?

The InChIKey is NYIZCPFHPYGLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2O2.C8H6Br2N2.C8H7BrN2O.C5H5BrN2.C5H7BrO3.B.Br3P.Na.H/c1-2-15-10(14)7-6-13-8(11)4-3-5-9(13)12-7;9-4-6-5-12-7(10)2-1-3-8(12)11-6;9-7-2-1-3-8-10-6(5-12)4-11(7)8;6-4-2-1-3-5(7)8-4;1-2-9-5(8)4(7)3-6;;1-4(2)3;;/h3-6H,2H2,1H3;1-3,5H,4H2;1-4,12H,5H2;1-3H,(H2,7,8);2-3H2,1H3;;;;/q;;;;;;;+1;-1.

What are the key properties of CID 158824936?

CID 158824936 has a molecular weight of 1459.64 g/mol, XLogP of 8.93, 7 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158824936 is sourced from PubChem (CID 158824936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158824936 — identifiers, structure, computed properties (public domain)

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